# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_3c
_database_code_depnum_ccdc_archive 'CCDC 2366202'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        TK-326
_chemical_formula_moiety         'C18 H24 N2 P2 S4'
_chemical_formula_sum            'C18 H24 N2 P2 S4'
_chemical_formula_weight         458.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2842(5)
_cell_length_b                   9.9259(6)
_cell_length_c                   15.0111(9)
_cell_angle_alpha                94.948(3)
_cell_angle_beta                 94.001(3)
_cell_angle_gamma                96.798(3)
_cell_volume                     1070.17(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0724 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.9040.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20653
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.966
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5449
_reflns_number_total             6196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+0.4535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6 \\sim C5-C6A
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H5BC)=Sof(H5BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,H5BD), C10(H10A,H10B), C11(H11A,H11B),
 C15(H15A,H15B), C17(H17A,H17B)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.15950(5) 0.62077(3) 0.44451(2) 0.01658(7) Uani 1 1 d . U . . .
S2 S 0.35094(5) 0.61804(4) 0.62816(2) 0.02267(8) Uani 1 1 d . U . . .
S3 S 0.68725(4) 0.50755(4) 0.16269(2) 0.01663(7) Uani 1 1 d . U . . .
S4 S 0.49816(5) 0.28842(4) 0.02458(2) 0.02329(8) Uani 1 1 d . U . . .
P1 P 0.20029(4) 0.68138(3) 0.24159(2) 0.01388(7) Uani 1 1 d . U . . .
P2 P 0.63987(5) 0.75416(4) 0.30598(2) 0.01539(8) Uani 1 1 d . U . . .
N1 N 0.50657(15) 0.69085(11) 0.47649(7) 0.0149(2) Uani 1 1 d . U . . .
N2 N 0.33878(15) 0.47597(11) 0.12579(7) 0.0138(2) Uani 1 1 d . U . . .
C1 C 0.28770(18) 0.66849(13) 0.35667(8) 0.0147(2) Uani 1 1 d . U . . .
C2 C 0.46846(18) 0.70099(13) 0.38541(8) 0.0146(2) Uani 1 1 d . U . . .
C3 C 0.35572(19) 0.64692(14) 0.52058(9) 0.0170(2) Uani 1 1 d . U . . .
C4 C 0.69315(19) 0.72172(15) 0.52331(9) 0.0187(3) Uani 1 1 d . U . . .
H4A H 0.786574 0.704811 0.480192 0.022 Uiso 1 1 calc R . . . .
H4B H 0.705386 0.659424 0.570864 0.022 Uiso 1 1 calc R . . . .
C5 C 0.7331(2) 0.86849(16) 0.56536(10) 0.0251(3) Uani 1 1 d D U . . .
H5AA H 0.635045 0.886010 0.605759 0.030 Uiso 0.889(4) 1 calc R . P A 1
H5AB H 0.852417 0.878945 0.602673 0.030 Uiso 0.889(4) 1 calc R . P A 1
H5BC H 0.684231 0.928866 0.522752 0.030 Uiso 0.111(4) 1 calc R . P A 2
H5BD H 0.665325 0.877426 0.620050 0.030 Uiso 0.111(4) 1 calc R . P A 2
C6 C 0.7433(2) 0.97425(17) 0.50001(12) 0.0252(4) Uani 0.889(4) 1 d D U P A 1
H6A H 0.844101 0.961008 0.461448 0.038 Uiso 0.889(4) 1 calc GR . P A 1
H6B H 0.766986 1.065135 0.532789 0.038 Uiso 0.889(4) 1 calc GR . P A 1
H6C H 0.625522 0.965869 0.463001 0.038 Uiso 0.889(4) 1 calc GR . P A 1
C7 C 0.55673(18) 0.61684(13) 0.21936(8) 0.0146(2) Uani 1 1 d . U . . .
C8 C 0.37559(17) 0.58537(13) 0.19131(8) 0.0134(2) Uani 1 1 d . U . . .
C9 C 0.49179(18) 0.41923(14) 0.10090(9) 0.0162(2) Uani 1 1 d . U . . .
C10 C 0.15221(18) 0.42376(14) 0.08496(9) 0.0159(2) Uani 1 1 d . U . . .
H10A H 0.158172 0.401606 0.019730 0.019 Uiso 1 1 calc R . . . .
H10B H 0.070009 0.495721 0.093099 0.019 Uiso 1 1 calc R . . . .
C11 C 0.0691(2) 0.29662(14) 0.12577(10) 0.0200(3) Uani 1 1 d . U . . .
H11A H -0.062284 0.273917 0.102164 0.024 Uiso 1 1 calc R . . . .
H11B H 0.135637 0.219295 0.106093 0.024 Uiso 1 1 calc R . . . .
C12 C 0.0784(2) 0.31206(15) 0.22797(10) 0.0220(3) Uani 1 1 d . U . . .
H12A H 0.012985 0.388429 0.248221 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.208410 0.329651 0.252128 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.019913 0.228019 0.249249 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.32529(19) 0.85439(14) 0.23194(9) 0.0170(2) Uani 1 1 d . U . . .
C14 C 0.5056(2) 0.88483(14) 0.25881(9) 0.0176(2) Uani 1 1 d . U . . .
C15 C 0.2052(2) 0.94808(15) 0.18841(10) 0.0223(3) Uani 1 1 d . U . . .
H15A H 0.275149 1.040336 0.191135 0.027 Uiso 1 1 calc R . . . .
H15B H 0.094219 0.954927 0.222232 0.027 Uiso 1 1 calc R . . . .
C16 C 0.1435(2) 0.89729(17) 0.09025(10) 0.0277(3) Uani 1 1 d . U . . .
H16A H 0.252609 0.896355 0.055653 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.061015 0.958202 0.065270 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.077337 0.804884 0.087114 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.6244(2) 1.01562(15) 0.24340(10) 0.0240(3) Uani 1 1 d . U . . .
H17A H 0.728693 1.035573 0.290422 0.029 Uiso 1 1 calc R . . . .
H17B H 0.549280 1.092486 0.246854 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6996(2) 0.99995(18) 0.15099(11) 0.0300(3) Uani 1 1 d . U . . .
H18A H 0.596683 0.991470 0.104378 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.762844 0.918145 0.145700 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.787474 1.080189 0.143670 0.045 Uiso 1 1 calc GR . . . .
C6A C 0.9342(7) 0.9165(18) 0.5899(10) 0.035(4) Uani 0.111(4) 1 d D U P A 2
H6AA H 0.978244 0.869699 0.640640 0.053 Uiso 0.111(4) 1 calc GR . P A 2
H6AB H 0.950774 1.015040 0.606735 0.053 Uiso 0.111(4) 1 calc GR . P A 2
H6AC H 1.005466 0.896174 0.538452 0.053 Uiso 0.111(4) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7349(13) . ?
S1 C3 1.7457(14) . ?
S2 C3 1.6664(14) . ?
S3 C7 1.7327(13) . ?
S3 C9 1.7424(14) . ?
S4 C9 1.6630(14) . ?
P1 C1 1.8193(13) . ?
P1 C8 1.8458(13) . ?
P1 C13 1.8682(14) . ?
P2 C2 1.8493(13) . ?
P2 C7 1.8177(14) . ?
P2 C14 1.8713(14) . ?
N1 C2 1.3907(16) . ?
N1 C3 1.3687(17) . ?
N1 C4 1.4717(17) . ?
N2 C8 1.3886(16) . ?
N2 C9 1.3673(16) . ?
N2 C10 1.4674(16) . ?
C1 C2 1.3491(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.523(2) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6 1.496(2) . ?
C5 C6A 1.496(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.3484(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5292(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.338(2) . ?
C13 C15 1.5084(19) . ?
C14 C17 1.5168(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 92.21(6) . . ?
C7 S3 C9 92.43(6) . . ?
C1 P1 C8 94.52(6) . . ?
C1 P1 C13 96.19(6) . . ?
C8 P1 C13 96.01(6) . . ?
C2 P2 C14 95.36(6) . . ?
C7 P2 C2 95.05(6) . . ?
C7 P2 C14 96.35(6) . . ?
C2 N1 C4 123.86(11) . . ?
C3 N1 C2 114.66(11) . . ?
C3 N1 C4 121.48(11) . . ?
C8 N2 C10 123.77(11) . . ?
C9 N2 C8 114.66(11) . . ?
C9 N2 C10 121.56(11) . . ?
S1 C1 P1 127.11(8) . . ?
C2 C1 S1 110.41(10) . . ?
C2 C1 P1 122.45(10) . . ?
N1 C2 P2 125.90(10) . . ?
C1 C2 P2 120.21(10) . . ?
C1 C2 N1 113.89(11) . . ?
S2 C3 S1 123.45(8) . . ?
N1 C3 S1 108.82(9) . . ?
N1 C3 S2 127.72(11) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.61(11) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5AA 108.5 . . ?
C4 C5 H5AB 108.5 . . ?
C4 C5 H5BC 108.7 . . ?
C4 C5 H5BD 108.7 . . ?
H5AA C5 H5AB 107.5 . . ?
H5BC C5 H5BD 107.6 . . ?
C6 C5 C4 115.06(13) . . ?
C6 C5 H5AA 108.5 . . ?
C6 C5 H5AB 108.5 . . ?
C6A C5 C4 114.4(7) . . ?
C6A C5 H5BC 108.7 . . ?
C6A C5 H5BD 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C7 P2 127.41(8) . . ?
C8 C7 S3 110.13(10) . . ?
C8 C7 P2 122.45(10) . . ?
N2 C8 P1 125.56(9) . . ?
C7 C8 P1 120.35(10) . . ?
C7 C8 N2 114.06(11) . . ?
S4 C9 S3 123.98(8) . . ?
N2 C9 S3 108.71(9) . . ?
N2 C9 S4 127.31(10) . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
N2 C10 C11 112.37(11) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.97(11) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 121.03(10) . . ?
C14 C13 C15 125.63(13) . . ?
C15 C13 P1 113.28(10) . . ?
C13 C14 P2 120.71(10) . . ?
C13 C14 C17 124.86(13) . . ?
C17 C14 P2 113.93(10) . . ?
C13 C15 H15A 109.2 . . ?
C13 C15 H15B 109.2 . . ?
C13 C15 C16 111.93(12) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.8 . . ?
C14 C17 H17B 109.8 . . ?
C14 C17 C18 109.37(12) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 P2 179.33(7) . . . . ?
S1 C1 C2 N1 -1.03(15) . . . . ?
S3 C7 C8 P1 178.43(7) . . . . ?
S3 C7 C8 N2 0.10(14) . . . . ?
P1 C1 C2 P2 -2.64(17) . . . . ?
P1 C1 C2 N1 177.00(9) . . . . ?
P1 C13 C14 P2 0.66(16) . . . . ?
P1 C13 C14 C17 172.11(11) . . . . ?
P1 C13 C15 C16 -64.85(15) . . . . ?
P2 C7 C8 P1 -0.64(16) . . . . ?
P2 C7 C8 N2 -178.96(9) . . . . ?
P2 C14 C17 C18 86.18(14) . . . . ?
N1 C4 C5 C6 -66.13(17) . . . . ?
N1 C4 C5 C6A -163.1(6) . . . . ?
N2 C10 C11 C12 50.43(16) . . . . ?
C1 S1 C3 S2 -178.48(9) . . . . ?
C1 S1 C3 N1 0.41(10) . . . . ?
C1 P1 C8 N2 129.76(11) . . . . ?
C1 P1 C8 C7 -48.36(12) . . . . ?
C1 P1 C13 C14 47.17(12) . . . . ?
C1 P1 C13 C15 -135.35(10) . . . . ?
C2 P2 C7 S3 -130.27(9) . . . . ?
C2 P2 C7 C8 48.62(12) . . . . ?
C2 P2 C14 C13 -48.73(12) . . . . ?
C2 P2 C14 C17 138.94(10) . . . . ?
C2 N1 C3 S1 -1.08(14) . . . . ?
C2 N1 C3 S2 177.75(10) . . . . ?
C2 N1 C4 C5 93.28(15) . . . . ?
C3 S1 C1 P1 -177.57(10) . . . . ?
C3 S1 C1 C2 0.35(11) . . . . ?
C3 N1 C2 P2 -178.97(10) . . . . ?
C3 N1 C2 C1 1.41(17) . . . . ?
C3 N1 C4 C5 -87.87(15) . . . . ?
C4 N1 C2 P2 -0.04(18) . . . . ?
C4 N1 C2 C1 -179.66(12) . . . . ?
C4 N1 C3 S1 179.96(10) . . . . ?
C4 N1 C3 S2 -1.21(19) . . . . ?
C7 S3 C9 S4 179.74(9) . . . . ?
C7 S3 C9 N2 0.00(10) . . . . ?
C7 P2 C2 N1 133.66(12) . . . . ?
C7 P2 C2 C1 -46.74(12) . . . . ?
C7 P2 C14 C13 46.97(12) . . . . ?
C7 P2 C14 C17 -125.35(10) . . . . ?
C8 P1 C1 S1 -132.11(9) . . . . ?
C8 P1 C1 C2 50.21(12) . . . . ?
C8 P1 C13 C14 -48.06(12) . . . . ?
C8 P1 C13 C15 129.43(10) . . . . ?
C8 N2 C9 S3 0.06(14) . . . . ?
C8 N2 C9 S4 -179.67(10) . . . . ?
C8 N2 C10 C11 -100.00(14) . . . . ?
C9 S3 C7 P2 178.95(9) . . . . ?
C9 S3 C7 C8 -0.06(10) . . . . ?
C9 N2 C8 P1 -178.33(9) . . . . ?
C9 N2 C8 C7 -0.11(16) . . . . ?
C9 N2 C10 C11 80.37(15) . . . . ?
C10 N2 C8 P1 2.02(17) . . . . ?
C10 N2 C8 C7 -179.76(12) . . . . ?
C10 N2 C9 S3 179.72(9) . . . . ?
C10 N2 C9 S4 -0.01(18) . . . . ?
C13 P1 C1 S1 131.34(9) . . . . ?
C13 P1 C1 C2 -46.34(12) . . . . ?
C13 P1 C8 N2 -133.52(11) . . . . ?
C13 P1 C8 C7 48.36(12) . . . . ?
C13 C14 C17 C18 -85.77(18) . . . . ?
C14 P2 C2 N1 -129.46(12) . . . . ?
C14 P2 C2 C1 50.14(12) . . . . ?
C14 P2 C7 S3 133.75(9) . . . . ?
C14 P2 C7 C8 -47.36(12) . . . . ?
C14 C13 C15 C16 112.50(16) . . . . ?
C15 C13 C14 P2 -176.50(10) . . . . ?
C15 C13 C14 C17 -5.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4f
_database_code_depnum_ccdc_archive 'CCDC 2366203'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        KT-374
_chemical_formula_moiety         'C18 H26 N2 P2 S4'
_chemical_formula_sum            'C18 H26 N2 P2 S4'
_chemical_formula_weight         460.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3076(3)
_cell_length_b                   10.2906(4)
_cell_length_c                   15.3615(6)
_cell_angle_alpha                102.542(3)
_cell_angle_beta                 101.566(3)
_cell_angle_gamma                106.023(3)
_cell_volume                     1183.70(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34334
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.03
_cell_measurement_theta_min      4.68
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    5.00
_exptl_absorpt_correction_T_max  0.4032
_exptl_absorpt_correction_T_min  0.2631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27308
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.614
_diffrn_reflns_theta_min         4.671
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3926
_reflns_number_total             4455
_reflns_special_details          
'Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences.'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+0.5265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68438(7) 0.48122(6) 0.44985(4) 0.02768(15) Uani 1 1 d . . . . .
S2 S 0.70894(9) 0.27009(7) 0.55591(4) 0.03775(17) Uani 1 1 d . . . . .
S3 S 0.48001(6) 0.19486(5) 0.03361(4) 0.02448(14) Uani 1 1 d . . . . .
S4 S 0.71813(7) 0.36896(6) -0.05307(4) 0.02918(15) Uani 1 1 d . . . . .
P1 P 0.30658(7) 0.18931(5) 0.19936(4) 0.02255(15) Uani 1 1 d . . . . .
P2 P 0.50625(7) 0.53432(5) 0.26381(4) 0.02439(15) Uani 1 1 d . . . . .
N1 N 0.5102(2) 0.22015(19) 0.38139(13) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.6195(2) 0.46088(18) 0.10032(13) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.4662(3) 0.2832(2) 0.31263(15) 0.0240(4) Uani 1 1 d . . . . .
C2 C 0.6280(3) 0.3105(2) 0.46151(16) 0.0280(5) Uani 1 1 d . . . . .
C3 C 0.5481(3) 0.4242(2) 0.33810(15) 0.0253(4) Uani 1 1 d . . . . .
C4 C 0.4420(3) 0.0668(2) 0.36998(17) 0.0286(5) Uani 1 1 d . . . . .
H4A H 0.327237 0.025251 0.322785 0.034 Uiso 1 1 calc R . . . .
H4B H 0.424285 0.052155 0.429444 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5647(3) -0.0095(2) 0.34030(17) 0.0319(5) Uani 1 1 d . . . . .
H5A H 0.681489 0.037525 0.385260 0.038 Uiso 1 1 calc R . . . .
H5B H 0.521904 -0.107679 0.343610 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5830(3) -0.0141(3) 0.24359(18) 0.0349(5) Uani 1 1 d . . . . .
H6A H 0.468983 -0.063932 0.198034 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.664519 -0.063750 0.230588 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.627443 0.082487 0.239623 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.4383(3) 0.2762(2) 0.13380(15) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.6143(3) 0.3551(2) 0.02864(16) 0.0246(4) Uani 1 1 d . . . . .
C9 C 0.5230(3) 0.4171(2) 0.15972(15) 0.0238(4) Uani 1 1 d . . . . .
C10 C 0.7275(3) 0.6084(2) 0.11603(16) 0.0253(5) Uani 1 1 d . . . . .
H10A H 0.673236 0.672514 0.147159 0.030 Uiso 1 1 calc R . . . .
H10B H 0.731944 0.625687 0.055475 0.030 Uiso 1 1 calc R . . . .
C11 C 0.9114(3) 0.6414(2) 0.17523(18) 0.0307(5) Uani 1 1 d . . . . .
H11A H 0.963222 0.573523 0.146186 0.037 Uiso 1 1 calc R . . . .
H11B H 0.907729 0.630364 0.237303 0.037 Uiso 1 1 calc R . . . .
C12 C 1.0253(3) 0.7914(2) 0.18593(19) 0.0371(6) Uani 1 1 d . . . . .
H12A H 0.974157 0.858785 0.214631 0.056 Uiso 1 1 calc GR . . . .
H12B H 1.032405 0.801590 0.124704 0.056 Uiso 1 1 calc GR . . . .
H12C H 1.142525 0.810303 0.225311 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.1636(3) 0.3048(2) 0.20940(15) 0.0242(4) Uani 1 1 d . . . . .
C14 C 0.2644(3) 0.4659(2) 0.23666(16) 0.0266(5) Uani 1 1 d . . . . .
H14A H 0.232969 0.511110 0.291556 0.032 Uiso 1 1 calc R . . . .
H14B H 0.217657 0.500904 0.185300 0.032 Uiso 1 1 calc R . . . .
C15 C 0.0740(3) 0.2679(2) 0.28449(16) 0.0273(5) Uani 1 1 d . . . . .
H15A H 0.019491 0.164060 0.267673 0.033 Uiso 1 1 calc R . . . .
H15B H 0.164396 0.298138 0.344508 0.033 Uiso 1 1 calc R . . . .
C16 C -0.0653(3) 0.3356(3) 0.29745(18) 0.0331(5) Uani 1 1 d . . . . .
H16A H -0.153145 0.309863 0.237866 0.050 Uiso 1 1 calc GR . . . .
H16B H -0.010838 0.438561 0.320252 0.050 Uiso 1 1 calc GR . . . .
H16C H -0.121179 0.301782 0.342521 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.0318(3) 0.2618(2) 0.11312(16) 0.0278(5) Uani 1 1 d . . . . .
H17A H -0.037124 0.326417 0.114878 0.033 Uiso 1 1 calc R . . . .
H17B H 0.098058 0.276683 0.067202 0.033 Uiso 1 1 calc R . . . .
C18 C -0.0952(3) 0.1100(2) 0.07818(17) 0.0310(5) Uani 1 1 d . . . . .
H18A H -0.165330 0.092055 0.014644 0.046 Uiso 1 1 calc GR . . . .
H18B H -0.172175 0.096434 0.118581 0.046 Uiso 1 1 calc GR . . . .
H18C H -0.029612 0.044180 0.078947 0.046 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.747(2) . ?
S1 C3 1.729(2) . ?
S2 C2 1.659(2) . ?
S3 C7 1.733(2) . ?
S3 C8 1.744(2) . ?
S4 C8 1.669(2) . ?
P1 C1 1.832(2) . ?
P1 C7 1.818(2) . ?
P1 C13 1.903(2) . ?
P2 C3 1.824(2) . ?
P2 C9 1.837(2) . ?
P2 C14 1.861(2) . ?
N1 C1 1.394(3) . ?
N1 C2 1.362(3) . ?
N1 C4 1.479(3) . ?
N2 C8 1.354(3) . ?
N2 C9 1.397(3) . ?
N2 C10 1.473(3) . ?
C1 C3 1.351(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.529(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.352(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.516(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.554(3) . ?
C13 C15 1.552(3) . ?
C13 C17 1.543(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C2 92.36(11) . . ?
C7 S3 C8 92.08(10) . . ?
C1 P1 C13 96.35(10) . . ?
C7 P1 C1 95.11(10) . . ?
C7 P1 C13 98.31(9) . . ?
C3 P2 C9 94.54(10) . . ?
C3 P2 C14 96.38(10) . . ?
C9 P2 C14 96.60(10) . . ?
C1 N1 C4 124.20(18) . . ?
C2 N1 C1 114.85(18) . . ?
C2 N1 C4 120.91(19) . . ?
C8 N2 C9 114.59(17) . . ?
C8 N2 C10 121.75(17) . . ?
C9 N2 C10 123.57(17) . . ?
N1 C1 P1 124.61(16) . . ?
C3 C1 P1 121.70(17) . . ?
C3 C1 N1 113.6(2) . . ?
S2 C2 S1 124.20(14) . . ?
N1 C2 S1 108.71(17) . . ?
N1 C2 S2 127.10(18) . . ?
S1 C3 P2 126.69(13) . . ?
C1 C3 S1 110.44(17) . . ?
C1 C3 P2 122.80(18) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.39(17) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 114.9(2) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C7 P1 126.42(12) . . ?
C9 C7 S3 110.27(16) . . ?
C9 C7 P1 123.28(17) . . ?
S4 C8 S3 123.41(13) . . ?
N2 C8 S3 109.35(15) . . ?
N2 C8 S4 127.24(16) . . ?
N2 C9 P2 125.14(16) . . ?
C7 C9 P2 121.17(16) . . ?
C7 C9 N2 113.68(19) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
N2 C10 C11 111.70(18) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.3(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 114.38(14) . . ?
C15 C13 P1 104.58(14) . . ?
C15 C13 C14 110.71(17) . . ?
C17 C13 P1 106.59(14) . . ?
C17 C13 C14 108.33(18) . . ?
C17 C13 C15 112.23(17) . . ?
P2 C14 H14A 107.1 . . ?
P2 C14 H14B 107.1 . . ?
C13 C14 P2 120.95(15) . . ?
C13 C14 H14A 107.1 . . ?
C13 C14 H14B 107.1 . . ?
H14A C14 H14B 106.8 . . ?
C13 C15 H15A 108.6 . . ?
C13 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C13 114.60(19) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 108.1 . . ?
C13 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 C13 116.59(19) . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 144.2 41.1 ?

_olex2_submission_special_instructions 'No special instructions were received'

#END------------------------------------------------------------------------
